3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one

C20H23F3N2O2S — CID 174251261

IUPAC3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILES[H]/N=C(\CCC)CC1CSCCN1C(=O)C1CC(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H23F3N2O2S/c1-2-3-13(24)9-14-11-28-7-6-25(14)19(27)17-10-18(26)16-8-12(20(21,22)23)4-5-15(16)17/h4-5,8,14,17,24H,2-3,6-7,9-11H2,1H3/b24-13+
InChIKeyAUFMXPSYXWENRE-ZMOGYAJESA-N
MW412.48 g/mol
LogP4.53
Rot. Bonds5

About 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one

3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one (PubChem CID 174251261) has the molecular formula C20H23F3N2O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
PubChem CID174251261
Molecular FormulaC20H23F3N2O2S
Molecular Weight412.48 g/mol
Exact Mass412.14
IUPAC Name3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
SMILES[H]/N=C(\CCC)CC1CSCCN1C(=O)C1CC(=O)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H23F3N2O2S/c1-2-3-13(24)9-14-11-28-7-6-25(14)19(27)17-10-18(26)16-8-12(20(21,22)23)4-5-15(16)17/h4-5,8,14,17,24H,2-3,6-7,9-11H2,1H3/b24-13+
InChIKeyAUFMXPSYXWENRE-ZMOGYAJESA-N
XLogP4.53
TPSA61.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 15730149
3-[3-(Pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one
CID 18914969
5,6-Difluoro-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915082
5,6-Difluoro-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915104
6-Methyl-3-[3-(piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18914964
3-[3-(Piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-5-propan-2-yl-2,3-dihydroinden-1-one
CID 18914990
5-Methyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18914997
6-Propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915016
5-Propan-2-yl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915034
3-[3-(Piperidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915048
3-[3-(Pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915079
5,6-Dimethyl-3-[3-(pyrrolidin-1-ylmethyl)thiomorpholine-4-carbonyl]-2,3-dihydroinden-1-one
CID 18915083

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The IUPAC name of 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one (CID 174251261) is 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one is [H]/N=C(\CCC)CC1CSCCN1C(=O)C1CC(=O)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
The InChIKey is AUFMXPSYXWENRE-ZMOGYAJESA-N. The full InChI is InChI=1S/C20H23F3N2O2S/c1-2-3-13(24)9-14-11-28-7-6-25(14)19(27)17-10-18(26)16-8-12(20(21,22)23)4-5-15(16)17/h4-5,8,14,17,24H,2-3,6-7,9-11H2,1H3/b24-13+.
What are the key properties of 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one?
3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one has a molecular weight of 412.48 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-iminopentyl)thiomorpholine-4-carbonyl]-6-(trifluoromethyl)-2,3-dihydroinden-1-one is sourced from PubChem (CID 174251261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).